data_image0
_chemical_formula_structural       ZrI2
_chemical_formula_sum              "Zr1 I2"
_cell_length_a       3.783440155295516
_cell_length_b       3.7834401552955153
_cell_length_c       19.00109963326653
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    120.00000000000001

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  'x, y, z'

loop_
  _atom_site_type_symbol
  _atom_site_label
  _atom_site_symmetry_multiplicity
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  Zr  Zr1       1.0  0.0  0.0  0.5000000001771863  1.0000
  I   I1        1.0  0.666666667889422  0.3333333345354029  0.6055157723533322  1.0000
  I   I2        1.0  0.3333333330094102  0.6666666660188202  0.39448422800104044  1.0000